2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide

C21H28N3O3S+ — CID 9443438

IUPAC2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-17-8-9-20(14-18(17)2)22-21(25)15-23-10-12-24(13-11-23)28(26,27)16-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,25)/p+1
InChIKeyXYFFBEQZFKLHOA-UHFFFAOYSA-O
MW402.54 g/mol
LogP0.97
Rot. Bonds6

About 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide

2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 9443438) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
PubChem CID9443438
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-17-8-9-20(14-18(17)2)22-21(25)15-23-10-12-24(13-11-23)28(26,27)16-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,25)/p+1
InChIKeyXYFFBEQZFKLHOA-UHFFFAOYSA-O
XLogP0.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9443698
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide
CID 17486617
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9275156
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
CID 2399038
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide (CID 9443438) is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is XYFFBEQZFKLHOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-17-8-9-20(14-18(17)2)22-21(25)15-23-10-12-24(13-11-23)28(26,27)16-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide?
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 402.54 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 9443438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).